1-(1,8-Dihydroxy-3-methyl-naphthalen-2-yl)-ethanone - ≥98% , CAS No.3785-24-8

CAS: 3785-24-8 Cat. No.: D336844 Molecular Weight: 216.23 EC Number: 112-314-6

GRADE & PURITY ≥98%

Synonyms

Q27107521 | NCGC00259131-01 | MUSIZINE | NSC365795 | NSC-365795 | UNII-XST9SRR6X4 | 2'-ACETONAPHTHONE, 1',8'-DIHYDROXY-3'-METHYL- | Musizin | AKOS022652018 | AC1L2PGU | dianellidin | C09954 | Nepodin | P0079 | XST9SRR6X4 | 1-(1,8-dihydroxy-3-methyl-2-naph

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Nepodin (Musizin) is a quinone oxidoreductase (PfNDH2) inhibitor isolate from Rumex crispus[1].Nepodin (Musizin) stimulates the translocation of GLUT4 to the plasma membrane by activation of AMPK[2].Nepodin (Musizin) has antidiabetic and antimalarial activities.

Specifications

Synonyms

Q27107521 | NCGC00259131-01 | MUSIZINE | NSC365795 | NSC-365795 | UNII-XST9SRR6X4 | 2'-ACETONAPHTHONE, 1', 8'-DIHYDROXY-3'-METHYL- | Musizin | AKOS022652018 | AC1L2PGU | dianellidin | C09954 | Nepodin | P0079 | XST9SRR6X4 | 1-(1, 8-dihydroxy-3-methyl-2-naph

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C(=CC=C2)O)C(=C1C(=O)C)O
• IUPAC Name: 1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethanone
• InChIKey: DMLHPCALHMPJHS-UHFFFAOYSA-N
• INCHI: 1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3
• Isomeric SMILES: CC1=CC2=C(C(=CC=C2)O)C(=C1C(=O)C)O
• Molecular Weight: 216.23
• Reaxy-Rn: 2052712
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2052712&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthols and derivatives
• Alternative Parents: Acetophenones Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-naphthol - Acetophenone - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
• External Descriptors: naphthols

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HT-29 (80576 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A549 (127892 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Agrobacterium tumefaciens (620 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mycobacterium tuberculosis (203094 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Artemia (698 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: n20D1.67 (Predicted)
• Boil Point(°C): ~413.2° C at 760 mmHg (Predicted)
• Melt Point(°C): 152.82° C (Predicted)
• Molecular Weight: 216.230 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 216.079 Da
• Monoisotopic Mass: 216.079 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 276.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1